(3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C19H15FN6O3 — CID 58314043

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4ccccc4F)nc23)C(=O)N1
InChIInChI=1S/C19H15FN6O3/c20-13-3-1-2-4-14(13)29-19-24-16-11(7-10-8-15(27)23-17(10)28)9-21-26(16)18(25-19)22-12-5-6-12/h1-4,7,9,12H,5-6,8H2,(H,22,24,25)(H,23,27,28)/b10-7+
InChIKeyMDGWKNUGVUXKOZ-JXMROGBWSA-N
MW394.37 g/mol
LogP2.06
Rot. Bonds5

About (3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314043) has the molecular formula C19H15FN6O3 and a molecular weight of 394.37 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314043
Molecular FormulaC19H15FN6O3
Molecular Weight394.37 g/mol
Exact Mass394.12
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4ccccc4F)nc23)C(=O)N1
InChIInChI=1S/C19H15FN6O3/c20-13-3-1-2-4-14(13)29-19-24-16-11(7-10-8-15(27)23-17(10)28)9-21-26(16)18(25-19)22-12-5-6-12/h1-4,7,9,12H,5-6,8H2,(H,22,24,25)(H,23,27,28)/b10-7+
InChIKeyMDGWKNUGVUXKOZ-JXMROGBWSA-N
XLogP2.06
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314043) is (3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4ccccc4F)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is MDGWKNUGVUXKOZ-JXMROGBWSA-N. The full InChI is InChI=1S/C19H15FN6O3/c20-13-3-1-2-4-14(13)29-19-24-16-11(7-10-8-15(27)23-17(10)28)9-21-26(16)18(25-19)22-12-5-6-12/h1-4,7,9,12H,5-6,8H2,(H,22,24,25)(H,23,27,28)/b10-7+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 394.37 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).